Ab InitioStructure Determination of Li2MnO3from X-ray Powder Diffraction Data

作者：V. Massarotti, Marcella Bini, Doretta Capsoni, Angela Altomare, Anna Moliterni · 发表于：Journal of Applied Crystallography · 年份：1997 · DOI：10.1107/s0021889896012460 · 被引用次数：76 · 研究领域：X-ray Diffraction in Crystallography、Crystallography and Radiation Phenomena、Chemical Synthesis and Characterization

The results of the structural determination of Li2MnO3 from X-ray powder diffraction data and the refinement by the Rietveld technique are presented. The Li2MnO3 structure has a monoclinic cell with space group C2/m(Z = 4) and cell parameters a = 4.9246 (1), b = 8.5216 (1), c = 5.0245 (1) Å, β = 109.398 (1)°; the refinement with 14 structural parameters for 165 reflections in the pattern leads to Rwp = 17.61%, Rp = 13.25%, RB = 7.07% and S = 3.52. Such a solution agrees with a single-crystal structure determination previously reported in the literature and allows other hypotheses to be rejected.